pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C16H15ClN2O5S — CID 1087748

IUPACpyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C16H15ClN2O5S/c17-15-4-3-13(25(21,22)19-6-8-23-9-7-19)10-14(15)16(20)24-12-2-1-5-18-11-12/h1-5,10-11H,6-9H2
InChIKeyBUBFJCCRELVVPC-UHFFFAOYSA-N
MW382.83 g/mol
LogP1.98
Rot. Bonds4

About pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 1087748) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namepyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID1087748
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Namepyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C16H15ClN2O5S/c17-15-4-3-13(25(21,22)19-6-8-23-9-7-19)10-14(15)16(20)24-12-2-1-5-18-11-12/h1-5,10-11H,6-9H2
InChIKeyBUBFJCCRELVVPC-UHFFFAOYSA-N
XLogP1.98
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 1087748) is pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is O=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BUBFJCCRELVVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c17-15-4-3-13(25(21,22)19-6-8-23-9-7-19)10-14(15)16(20)24-12-2-1-5-18-11-12/h1-5,10-11H,6-9H2.
What are the key properties of pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 382.83 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1087748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).